[4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid

C29H32F6N2O4 — CID 87795743

IUPAC[4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid
SMILESCC(OC1CCN(C(=O)C2CCC(NC(=O)O)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F6N2O4/c1-17(20-13-21(28(30,31)32)15-22(14-20)29(33,34)35)41-25-11-12-37(16-24(25)18-5-3-2-4-6-18)26(38)19-7-9-23(10-8-19)36-27(39)40/h2-6,13-15,17,19,23-25,36H,7-12,16H2,1H3,(H,39,40)
InChIKeyNCTICCMXGLBAAD-UHFFFAOYSA-N
MW586.57 g/mol
LogP7.01
Rot. Bonds6

About [4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid

[4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid (PubChem CID 87795743) has the molecular formula C29H32F6N2O4 and a molecular weight of 586.57 g/mol. Its IUPAC name is [4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid
PubChem CID87795743
Molecular FormulaC29H32F6N2O4
Molecular Weight586.57 g/mol
Exact Mass586.23
IUPAC Name[4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid
SMILESCC(OC1CCN(C(=O)C2CCC(NC(=O)O)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F6N2O4/c1-17(20-13-21(28(30,31)32)15-22(14-20)29(33,34)35)41-25-11-12-37(16-24(25)18-5-3-2-4-6-18)26(38)19-7-9-23(10-8-19)36-27(39)40/h2-6,13-15,17,19,23-25,36H,7-12,16H2,1H3,(H,39,40)
InChIKeyNCTICCMXGLBAAD-UHFFFAOYSA-N
XLogP7.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate
CID 90974558
N-[4-[(3R,4S)-4-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]propanamide
CID 69350904
(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
CID 86606055
[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone
CID 87795079
[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid
CID 87795344
N-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetamide
CID 91186990
2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid
CID 87795141
1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]propan-2-one;hydrochloride
CID 86606041
2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 86606051
1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one
CID 86606049
N-[1-[2-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]acetamide
CID 87795238
2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 87795748

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid (CID 87795743) is [4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid is CC(OC1CCN(C(=O)C2CCC(NC(=O)O)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid?
The InChIKey is NCTICCMXGLBAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N2O4/c1-17(20-13-21(28(30,31)32)15-22(14-20)29(33,34)35)41-25-11-12-37(16-24(25)18-5-3-2-4-6-18)26(38)19-7-9-23(10-8-19)36-27(39)40/h2-6,13-15,17,19,23-25,36H,7-12,16H2,1H3,(H,39,40).
What are the key properties of [4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid?
[4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid has a molecular weight of 586.57 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 87795743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).